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Chemical ID: 4821699
Chemical ID:
4821699
Name [?]:
methyl 2-[2-cyano-3-(4-pentoxyphenyl)-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChi [?]:
InChI=1/C25H28N2O4S/c1-3-4-7-14-31-19-12-10-17(11-13-19)15-18(16-26)23(28)27-24-22(25(29)30-2)20-8-5-6-9-21(20)32-24/h10-13,15H,3-9,14H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,27,26,4,28,25,9,11,8,12,5,13,15,10,14,7,22,23,21,17,20,29,16,19,18,30,31,6,24/E:(10,11)(12,13)/rA:32nCCCCCOCCCCCCCCCNCONCCCCSCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;t15;s14;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;s26;s22s27;s21;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7338 |
Area: | 721.925 |
Solvation: | -4.31429 |
Coulombic: | -52.967 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 452.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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